Explicit solvent effects on (1 1 0) ruthenium oxide surface wettability: Structural, electronic and mechanical properties of rutile RuO2 by means of spin-polarized DFT-MD

The structural, electronic and mechanical properties of crystalline ruthenium dioxide RuO2 in its rutile structure have been calculated via forefront spin-polarized Density Functional Theory (DFT) DFT-Molecular Dynamics (DFT-MD) simulations. Notwithstanding is known as a highly active catalyst for wide number (photo) electrochemical reactions aqueous/humid environments, the study interaction surfaces with water has confined largely to (static) surface science adsorption calculations. Herein, an atomistic understanding bulk explicit solvent effects on (1 1 0)-RuO2 facet are provided. We especially focus comprehension mechanistic interplay between wettability, interfacial dynamics chemical activity. Analysis characterization H-bond environment reveal how liquid play role reconstruction hydrophobic nature prevailing acceptor character. Moreover, we provide dependence physical properties, such electric field work function, from different degrees wettability facet. Results good agreement nowadays available experimental evidences previous DFT studies.